1-Mercaptomethyl-2-phenyl-ethyl-ammonium

ID: ALA414393

Chembl Id: CHEMBL414393

Cas Number: 118201-49-3

PubChem CID: 15159715

Max Phase: Preclinical

Molecular Formula: C9H13NS

Molecular Weight: 167.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(CS)Cc1ccccc1

Standard InChI:  InChI=1S/C9H13NS/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2

Standard InChI Key:  BUAPSNKVPWEGPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA414393

   2-Amino-3-phenyl-propane-1-thiol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 167.28

Molecular Weight (Monoisotopic): 167.0769

AlogP: 1.49

#Rotatable Bonds: 3

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.32

CX Basic pKa: 9.34

CX LogP: 1.65

CX LogD: -0.05

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.66

Np Likeness Score: -0.02

References

1. Fournié-Zaluski MC, Coric P, Turcaud S, Bruetschy L, Lucas E, Noble F, Roques BP..  (1992)  Potent and systemically active aminopeptidase N inhibitors designed from active-site investigation.,  35  (7): [PMID:1348542] [10.1021/jm00085a013]

2. Chauvel EN, Coric P, Llorens-Cortès C, Wilk S, Roques BP, Fournié-Zaluski MC..  (1994)  Investigation of the active site of aminopeptidase A using a series of new thiol-containing inhibitors.,  37  (9): [PMID:7909847] [10.1021/jm00035a014]

3. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC..  (1998)  Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain.,  41  (18): [PMID:9719598] [10.1021/jm981015z]

4. Anne C, Turcaud S, Quancard J, Teffo F, Meudal H, Fournié-Zaluski MC, Roques BP..  (2003)  Development of potent inhibitors of botulinum neurotoxin type B.,  46  (22): [PMID:14561084] [10.1021/jm0300680]

Source

Source(1):

• Scientific Literature